[(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate

C22H30O5 — CID 10643143

IUPAC[(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC[C@H]12
InChIInChI=1S/C22H30O5/c1-13-6-7-20-16(4)22(25)27-21(20)12-15(3)9-18(24)8-14(2)11-19(10-13)26-17(5)23/h8,10,12,18-21,24H,4,6-7,9,11H2,1-3,5H3/b13-10+,14-8+,15-12+/t18-,19-,20-,21+/m1/s1
InChIKeyZABQXTXMKPWJCW-PMCHORHHSA-N
MW374.48 g/mol
LogP3.79
Rot. Bonds1

About [(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate

[(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate (PubChem CID 10643143) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate
PubChem CID10643143
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC[C@H]12
InChIInChI=1S/C22H30O5/c1-13-6-7-20-16(4)22(25)27-21(20)12-15(3)9-18(24)8-14(2)11-19(10-13)26-17(5)23/h8,10,12,18-21,24H,4,6-7,9,11H2,1-3,5H3/b13-10+,14-8+,15-12+/t18-,19-,20-,21+/m1/s1
InChIKeyZABQXTXMKPWJCW-PMCHORHHSA-N
XLogP3.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
The IUPAC name of [(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate (CID 10643143) is [(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate.
What is the SMILES notation for [(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
The canonical SMILES for [(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate is C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC[C@H]12.
What is the InChIKey of [(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
The InChIKey is ZABQXTXMKPWJCW-PMCHORHHSA-N. The full InChI is InChI=1S/C22H30O5/c1-13-6-7-20-16(4)22(25)27-21(20)12-15(3)9-18(24)8-14(2)11-19(10-13)26-17(5)23/h8,10,12,18-21,24H,4,6-7,9,11H2,1-3,5H3/b13-10+,14-8+,15-12+/t18-,19-,20-,21+/m1/s1.
What are the key properties of [(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
[(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate has a molecular weight of 374.48 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6E,8S,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate is sourced from PubChem (CID 10643143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).